4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile

C32H24N6O — CID 19935782

IUPAC4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile
SMILESCCc1cc(OCc2ccc(-c3ccccc3-c3nnnn3-c3ccc(C#N)cc3)cc2)c2ccccc2n1
InChIInChI=1S/C32H24N6O/c1-2-25-19-31(29-9-5-6-10-30(29)34-25)39-21-23-11-15-24(16-12-23)27-7-3-4-8-28(27)32-35-36-37-38(32)26-17-13-22(20-33)14-18-26/h3-19H,2,21H2,1H3
InChIKeyQRVHSHBDEAPXLZ-UHFFFAOYSA-N
MW508.59 g/mol
LogP6.56
Rot. Bonds7

About 4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile

4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile (PubChem CID 19935782) has the molecular formula C32H24N6O and a molecular weight of 508.59 g/mol. Its IUPAC name is 4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile
PubChem CID19935782
Molecular FormulaC32H24N6O
Molecular Weight508.59 g/mol
Exact Mass508.20
IUPAC Name4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile
SMILESCCc1cc(OCc2ccc(-c3ccccc3-c3nnnn3-c3ccc(C#N)cc3)cc2)c2ccccc2n1
InChIInChI=1S/C32H24N6O/c1-2-25-19-31(29-9-5-6-10-30(29)34-25)39-21-23-11-15-24(16-12-23)27-7-3-4-8-28(27)32-35-36-37-38(32)26-17-13-22(20-33)14-18-26/h3-19H,2,21H2,1H3
InChIKeyQRVHSHBDEAPXLZ-UHFFFAOYSA-N
XLogP6.56
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile (CID 19935782) is 4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile is CCc1cc(OCc2ccc(-c3ccccc3-c3nnnn3-c3ccc(C#N)cc3)cc2)c2ccccc2n1.
What is the InChIKey of 4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile?
The InChIKey is QRVHSHBDEAPXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O/c1-2-25-19-31(29-9-5-6-10-30(29)34-25)39-21-23-11-15-24(16-12-23)27-7-3-4-8-28(27)32-35-36-37-38(32)26-17-13-22(20-33)14-18-26/h3-19H,2,21H2,1H3.
What are the key properties of 4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile?
4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile has a molecular weight of 508.59 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]phenyl]tetrazol-1-yl]benzonitrile is sourced from PubChem (CID 19935782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).